16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C54H34N4 — CID 138654466

About 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 138654466) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 138654466
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n(-c7ccccc7)c6cc54)c4ccccc4c3)n2)cc1
• InChI: InChI=1S/C54H34N4/c1-4-17-36(18-5-1)46-33-47(37-19-6-2-7-20-37)56-54(55-46)39-30-38-21-11-12-24-41(38)50(31-39)58-48-27-15-14-26-43(48)44-32-45-52(34-51(44)58)57(40-22-8-3-9-23-40)49-29-28-35-16-10-13-25-42(35)53(45)49/h1-34H
• InChIKey: LWYPFWMMIYAAHT-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 138654466) is 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n(-c7ccccc7)c6cc54)c4ccccc4c3)n2)cc1.

What is the InChIKey of 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is LWYPFWMMIYAAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-4-17-36(18-5-1)46-33-47(37-19-6-2-7-20-37)56-54(55-46)39-30-38-21-11-12-24-41(38)50(31-39)58-48-27-15-14-26-43(48)44-32-45-52(34-51(44)58)57(40-22-8-3-9-23-40)49-29-28-35-16-10-13-25-42(35)53(45)49/h1-34H.

What are the key properties of 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 138654466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).